bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate

C29H44N2O4 — CID 132539980

IUPACbis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)n1ccnc1-c1ccccc1
InChIInChI=1S/C29H44N2O4/c1-5-9-14-23(7-3)21-34-27(32)20-26(29(33)35-22-24(8-4)15-10-6-2)31-19-18-30-28(31)25-16-12-11-13-17-25/h11-13,16-19,23-24,26H,5-10,14-15,20-22H2,1-4H3
InChIKeyIBSBSUPWDXWAOT-UHFFFAOYSA-N
MW484.68 g/mol
LogP7.00
Rot. Bonds17

About bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate

bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate (PubChem CID 132539980) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate
PubChem CID132539980
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Namebis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)n1ccnc1-c1ccccc1
InChIInChI=1S/C29H44N2O4/c1-5-9-14-23(7-3)21-34-27(32)20-26(29(33)35-22-24(8-4)15-10-6-2)31-19-18-30-28(31)25-16-12-11-13-17-25/h11-13,16-19,23-24,26H,5-10,14-15,20-22H2,1-4H3
InChIKeyIBSBSUPWDXWAOT-UHFFFAOYSA-N
XLogP7.00
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethylhexyl pyridine-2-carboxylate
CID 46198409
3-(2-phenylimidazol-1-yl)butanoic acid
CID 53211630
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CID 56974943
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
benzoic acid;2-ethylhexyl benzoate
CID 90214866
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
2-ethylhexyl 3-hexylundecanoate
CID 23148711
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 98575425
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 2-methylbutanoate
CID 3023949

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate (CID 132539980) is bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)n1ccnc1-c1ccccc1.
What is the InChIKey of bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate?
The InChIKey is IBSBSUPWDXWAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-5-9-14-23(7-3)21-34-27(32)20-26(29(33)35-22-24(8-4)15-10-6-2)31-19-18-30-28(31)25-16-12-11-13-17-25/h11-13,16-19,23-24,26H,5-10,14-15,20-22H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate?
bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate has a molecular weight of 484.68 g/mol, XLogP of 7.00, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-(2-phenylimidazol-1-yl)butanedioate is sourced from PubChem (CID 132539980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).